how to print out the force related to each atom


Click here for full thread
Just Got Here
Quote:Dulikai Dec 20th 7:35 am
did anyone known how to print out the force related to each atom in the Car-Parrinello Simulation
in NWChem? is there any keyword? I found NWChem would only print out the position and velocity
in an AIMD simulation.


get it.
:) 
http://www.emsl.pnl.gov/docs/nwchem/nwchem-support/2006/01/0060.RE:_NWCHEM_